Compound Detail

CHEMBL1683465

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Cc1cc(CCC2CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c3ncc(F)cn3)N(O)C=O)CC2)n(C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683465
Phase	Preclinical
Structure Type	MOL
InChI Key	PDHFGTGPEOIGCF-SBUREZEXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.6

MW (Da)

2.43

ALogP

HBA

HBD

121.5

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318	IC50	8.27	8.27	5.4	2
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	5.55	5.55	2800.0	1
Collagenase 3 CHEMBL280	IC50	5.17	5.17	6700.0	1
72 kDa type IV collagenase CHEMBL333	IC50	4.58	4.58	26000.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.54	4.54	29000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	5.4	nM	8.27	Inhibition of ADAMTS-4 assessed as substrate cleavage by measuring increase in f...	21300546
A disintegrin and metalloproteinase with thrombospondin motifs 4	IC50	=	5.4	nM	8.27	Immunoblotting: Protein concentrations were measured using the Micro BCA Protein...	-
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	2800.0	nM	5.55	Inhibition of TACE assessed as substrate cleavage by measuring increase in fluor...	21300546
Collagenase 3	IC50	=	6700.0	nM	5.17	Inhibition of recombinant human MMP13 assessed as substrate cleavage by measurin...	21300546
72 kDa type IV collagenase	IC50	=	26000.0	nM	4.58	Inhibition of recombinant human MMP2 assessed as substrate cleavage by measuring...	21300546
Matrix metalloproteinase-14	IC50	=	29000.0	nM	4.54	Inhibition of recombinant human MMP14 assessed as substrate cleavage by measurin...	21300546

PubMed	DOI	Target Context	# Activities
21300546	10.1016/j.bmcl.2011.01.036	A disintegrin and metalloproteinase with thrombospondin motifs 4	1
21300546	10.1016/j.bmcl.2011.01.036	Disintegrin and metalloproteinase domain-containing protein 17	1
21300546	10.1016/j.bmcl.2011.01.036	Collagenase 3	1
21300546	10.1016/j.bmcl.2011.01.036	72 kDa type IV collagenase	1
21300546	10.1016/j.bmcl.2011.01.036	Matrix metalloproteinase-14	1
21300546	10.1016/j.bmcl.2011.01.036	Interstitial collagenase	1

Data from ChEMBL 36 via Core Engine